Materials Data on ScOs3 by Materials Project

Abstract

ScOs3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc3+ is bonded to twelve Os1- atoms to form ScOs12 cuboctahedra that share corners with four equivalent ScOs12 cuboctahedra, edges with eight equivalent ScOs12 cuboctahedra, edges with sixteen equivalent OsSc4Os8 cuboctahedra, faces with four equivalent ScOs12 cuboctahedra, and faces with eight equivalent OsSc4Os8 cuboctahedra. There are four shorter (2.78 Å) and eight longer (2.81 Å) Sc–Os bond lengths. There are two inequivalent Os1- sites. In the first Os1- site, Os1- is bonded to four equivalent Sc3+ and eight Os1- atoms to form distorted OsSc4Os8 cuboctahedra that share corners with twelve equivalent OsSc4Os8 cuboctahedra, edges with eight equivalent ScOs12 cuboctahedra, edges with eight equivalent OsSc4Os8 cuboctahedra, faces with four equivalent ScOs12 cuboctahedra, and faces with ten equivalent OsSc4Os8 cuboctahedra. There are four shorter (2.78 Å) and four longer (2.81 Å) Os–Os bond lengths. In the second Os1- site, Os1- is bonded in a distorted square co-planar geometry to four equivalent Sc3+ and eight equivalent Os1- atoms.